MMsINC Database Search


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MMsINC code: MMs00116118

Type: Neutral
Formula: C₁₇H₁₇F₂N₃O

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C17H17F2N3O/c18-13-5-7-14(8-6-13)20-17(23)22-11-9-21(10-12-22)16-4-2-1-3-15(16)19/h1-8H,9-12H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.406 kcal/mol

Physical Properties
Molecular Weight: 317.339 g/mol	logS: -3.78275	SlogP: 3.3189	Reactive groups: 0

Topological Properties
Globularity: 0.0571091	Sterimol/B1: 2.32377	Sterimol/B2: 2.72125	Sterimol/B3: 5.07458
Sterimol/B4: 5.37251	Sterimol/L: 17.9954

Surface and Volume Properties
Accessible surface: 546.637	Positive charged surface: 328.577	Negative charged surface: 218.061	Volume: 290
Hydrophobic surface: 502.419	Hydrophilic surface: 44.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.